MMsINC Database Search


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MMsINC code: MMs03747699

Type: Neutral
Formula: C₂₂H₁₈BrN₃O₂

SMILES:

Brc1cc(C(=O)Nc2ccc(cc2)-c2[nH]c3cc(ccc3n2)C)c(OC)cc1

InChI:

InChI=1/C22H18BrN3O2/c1-13-3-9-18-19(11-13)26-21(25-18)14-4-7-16(8-5-14)24-22(27)17-12-15(23)6-10-20(17)28-2/h3-12H,1-2H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.993 kcal/mol

Physical Properties
Molecular Weight: 436.309 g/mol	logS: -8.07492	SlogP: 5.56172	Reactive groups: 0

Topological Properties
Globularity: 0.0111425	Sterimol/B1: 2.64405	Sterimol/B2: 3.46908	Sterimol/B3: 5.53469
Sterimol/B4: 5.57179	Sterimol/L: 21.1608

Surface and Volume Properties
Accessible surface: 689.542	Positive charged surface: 373.065	Negative charged surface: 316.477	Volume: 375.125
Hydrophobic surface: 618.447	Hydrophilic surface: 71.095

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.